Decay process of photoexcited divacancies in diamond studied by first-principles simulations
At a Glance
Section titled āAt a Glanceā| Metadata | Details |
|---|---|
| Publication Date | 2023-08-15 |
| Journal | Physical Review Materials |
| Authors | Yoshiyuki Miyamoto |
| Institutions | National Institute of Advanced Industrial Science and Technology |
| Citations | 2 |
Abstract
Section titled āAbstractāColor centers in diamond have attracted much attention as potential quantum photodevices. In contrast to nitrogen vacancy and group-IV-vacancy centers, the optical properties of other thermally stable vacancies have not been thoroughly studied. This work focuses on a divacancy in diamond, and its optical properties were studied by applying first-principles simulation schemes. A structure with two vacancies in the nearest-neighbor sites was chosen as a test case, and calculations of dipole matrix elements by density functional theory found two possible optical excitation paths. According to the electron-ion dynamics calculated by time-dependent density functional theory, one excitation path showed nonradiative decay, suggesting that it would not emit light. The other excitation path seemed to hold its excited state for 500 fs, but the light emission intensity appeared to be weakened. The effect of hydrogen termination of the divacancy was also studied. The current results provide a fundamental understanding of the optical properties of divacancies and should trigger future research into their influence on the properties of color centers in diamond.